Jambura Journal of Chemistry
Vol 5, No 1 (2023): February

Kajian QSAR Berbasis Machine Learning dalam Desain Antimalaria Senyawa Turunan Quinolon-4(1H)-imine

Jafar La Kilo (Program Studi Kimia, FMIPA Universitas Negeri Gorontalo)



Article Info

Publish Date
30 Apr 2023

Abstract

Study on antimalarial activity of 22 quinolon-4(1H)-imine derivatives by using Quantitative Structure-Activity Relationships (QSAR) has been performed. Electronic and molecular descriptors were used in Quantitative Structure-Activity Relationships (QSAR) model and it was obtained from Hartree-Fock (HF) molecular orbital calculation with 6-31G basis set. QSAR analysis has been performed by multiple linear regression (MLR) method. The best equation of QSAR model on this study is: pEC50 = -4,177 + (37,902 x qC3) + (171,282 x qC8) + (9,061 x qC10) + (125,818 x qC11) + (-149,125 x qC17) + (191,623 x qC18), with statistical parameters, n = 22; r2 = 0,732; SEE = 0,248; Fcal/Ftab = 2,443 and PRESS = 0,925. The best equation can applied to design and predict new compounds with higher antimalarial activity.

Copyrights © 2023






Journal Info

Abbrev

jjc

Publisher

Subject

Chemistry

Description

Jambura Journal of Chemistry is peer-reviewed and open access journal published by Chemistry Depertment, Faculty Mathematic and Natural Science. Jam.J.Chem that publishes original research articles, review articles, as well as short communication in all areas of chemistry including applied ...